!BIOSYM archive 3
PBC=ON
 Al/Fe substitutions in LaFeO3  perovskite                         -26953.010782
!DATE
PBC    7.4027    7.4027    7.4027   90.0000   90.0000   90.0000 (unknown)      
Al       0.000000000    0.000000000    0.000000000 CORE 0      al      Al  0.043
Fe       7.402736784    7.402736784    3.701368392 CORE 0      fe      Fe  1.971
Fe       7.402736784    3.701368392    0.000000000 CORE 0      fe      Fe  1.971
Al       0.000000000    3.701368392    3.701368392 CORE 0      al      Al  0.043
Fe       3.701368392    7.402736784    0.000000000 CORE 0      fe      Fe  1.971
Al       3.701368392    0.000000000    3.701368392 CORE 0      al      Al  0.043
Fe       3.701368392    3.701368392    0.000000000 CORE 0      fe      Fe  1.971
Fe       3.701368392    3.701368392    3.701368392 CORE 0      fe      Fe  1.971
Fe       1.847804627    1.847804627    1.853563765 CORE 0      fe      Fe  1.971
Fe       1.847804627    1.847804627    5.549173019 CORE 0      fe      Fe  1.971
Fe       1.847804627    5.554932157    1.853563765 CORE 0      fe      Fe  1.971
Fe       1.847804627    5.554932157    5.549173019 CORE 0      fe      Fe  1.971
Fe       5.554932157    1.847804627    1.853563765 CORE 0      fe      Fe  1.971
Fe       5.554932157    1.847804627    5.549173019 CORE 0      fe      Fe  1.971
Fe       5.554932157    5.554932157    1.853563765 CORE 0      fe      Fe  1.971
Fe       5.554932157    5.554932157    5.549173019 CORE 0      fe      Fe  1.971
O        1.843367687    1.843367687    0.000000000 CORE 0      o       O   0.513
O        1.849206443    1.849206443    3.701368392 CORE 0      o       O   0.513
O        1.843367687    5.559369097    7.402736784 CORE 0      o       O   0.513
O        1.849206443    5.553530341    3.701368392 CORE 0      o       O   0.513
O        5.559369097    1.843367687    0.000000000 CORE 0      o       O   0.513
O        5.553530341    1.849206443    3.701368392 CORE 0      o       O   0.513
O        5.559369097    5.559369097    0.000000000 CORE 0      o       O   0.513
O        5.553530341    5.553530341    3.701368392 CORE 0      o       O   0.513
O        7.402736784    1.849206443    1.852161949 CORE 0      o       O   0.513
O        7.402736784    1.849206443    5.550574836 CORE 0      o       O   0.513
O        7.402736784    5.553530341    1.852161949 CORE 0      o       O   0.513
O        7.402736784    5.553530341    5.550574836 CORE 0      o       O   0.513
O        3.701368392    1.843367687    1.858000705 CORE 0      o       O   0.513
O        3.701368392    1.843367687    5.544736079 CORE 0      o       O   0.513
O        3.701368392    5.559369097    1.858000705 CORE 0      o       O   0.513
O        3.701368392    5.559369097    5.544736079 CORE 0      o       O   0.513
O        1.849206443    7.402736784    1.852161949 CORE 0      o       O   0.513
O        1.849206443    7.402736784    5.550574836 CORE 0      o       O   0.513
O        1.843367687    3.701368392    1.858000705 CORE 0      o       O   0.513
O        1.843367687    3.701368392    5.544736079 CORE 0      o       O   0.513
O        5.553530341    7.402736784    1.852161949 CORE 0      o       O   0.513
O        5.553530341    7.402736784    5.550574836 CORE 0      o       O   0.513
O        5.559369097    3.701368392    1.858000705 CORE 0      o       O   0.513
O        5.559369097    3.701368392    5.544736079 CORE 0      o       O   0.513
end
end
